4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 428764
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12C(N(Cc3cn(nc3)C(C)C)CCc1[nH]cn2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(n1ncc(c1)CN1CCc2c(C1c1ccc3c(c1)OCCO3)nc[nH]2)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)26-12-15(10-24-26)11-25-6-5-17-20(23-13-22-17)21(25)16-3-4-18-19(9-16)28-8-7-27-18/h3-4,9-10,12-14,21H,5-8,11H2,1-2H3,(H,22,23)
• InChIKey: JFKDHWRYZFMLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-isopropylpyrazole
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0850707
• LogD (pH = 7.4): 1.9286549
• Log P: 1.9841107
• 摩尔折射率: 118.3295 cm^3
• 极化性: 40.96698 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.76
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4